4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile

C19H22N4O — CID 155913465

IUPAC4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile
SMILESCc1c(C#N)c(N2C[C@@H]3COC[C@H](C2)N(C)C3)nc2ccccc12
InChIInChI=1S/C19H22N4O/c1-13-16-5-3-4-6-18(16)21-19(17(13)7-20)23-9-14-8-22(2)15(10-23)12-24-11-14/h3-6,14-15H,8-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyPWYCFTDQBRHWGC-CABCVRRESA-N
MW322.41 g/mol
LogP2.18
Rot. Bonds1

About 4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile

4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile (PubChem CID 155913465) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile
PubChem CID155913465
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile
SMILESCc1c(C#N)c(N2C[C@@H]3COC[C@H](C2)N(C)C3)nc2ccccc12
InChIInChI=1S/C19H22N4O/c1-13-16-5-3-4-6-18(16)21-19(17(13)7-20)23-9-14-8-22(2)15(10-23)12-24-11-14/h3-6,14-15H,8-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyPWYCFTDQBRHWGC-CABCVRRESA-N
XLogP2.18
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile with MolForge

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Related Compounds

(1S,5R)-9-methyl-7-(2-methylquinolin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155916368
2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylquinoline-3-carbonitrile
CID 146039990
2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-4-methylquinoline-3-carbonitrile
CID 146040979
2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4-methylquinoline-3-carbonitrile
CID 146045706
2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-phenylpyridine-3-carboxylic acid
CID 135114621
(1S,5R)-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 165425162
(1S,5R)-7-(6-fluoro-4-methylquinolin-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135114226
N-[1-(3-cyano-4-methylquinolin-2-yl)piperidin-3-yl]acetamide
CID 146038812
2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-methylquinoline-3-carbonitrile
CID 146040565
2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-4-methylquinoline-3-carbonitrile
CID 146040945
(1S,5R)-9-methyl-7-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135116474
2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine
CID 135116061

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile (CID 155913465) is 4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile is Cc1c(C#N)c(N2C[C@@H]3COC[C@H](C2)N(C)C3)nc2ccccc12.
What is the InChIKey of 4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile?
The InChIKey is PWYCFTDQBRHWGC-CABCVRRESA-N. The full InChI is InChI=1S/C19H22N4O/c1-13-16-5-3-4-6-18(16)21-19(17(13)7-20)23-9-14-8-22(2)15(10-23)12-24-11-14/h3-6,14-15H,8-12H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile?
4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile has a molecular weight of 322.41 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 155913465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).